Alternatives and similar repositories for cosolvkit

Users that are interested in cosolvkit are comparing it to the libraries listed below

• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆60Updated last month
• Gervasiolab / OpenBPMD
  ☆69Updated 2 years ago
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 3 years ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆80Updated last year
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆17Updated 8 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆88Updated last week
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆35Updated 4 months ago
• GHeinzelmann / GHOAT.py
  The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.
  ☆22Updated 8 months ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆34Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆49Updated 2 years ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 3 years ago
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆59Updated 9 months ago
• oxpig / MolSnapper
  ☆54Updated 8 months ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆68Updated 2 months ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆29Updated 7 months ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆23Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• karanicolaslab / PROTAC_ternary
  ☆19Updated 3 years ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated 2 years ago
• MottaStefano / PathDetect-SOM
  A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)
  ☆10Updated 4 years ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆81Updated 2 years ago
• ale94mleon / BindFlow
  A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
  ☆143Updated this week
• molecularinformatics / roshambo2
  ☆41Updated 3 weeks ago
• michellab / BioSimSpaceTutorials
  ☆25Updated 2 years ago
• limresgrp / FMAP_v1
  Codes to use funnel-metadynamics and funnel metadynamics automated protocol
  ☆31Updated 4 years ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆37Updated 10 months ago
• MolecularAI / PepINVENT
  ☆60Updated last week
• molML / RUSH
  Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…
  ☆19Updated 11 months ago
• linfranksong / Input_TI
  ☆10Updated 5 years ago